CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	C1 gauche	¹A

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at SVWN/6-311G**

	hartrees
Energy at 0K	-217.324352
Energy at 298.15K	-217.332100
HF Energy	-217.324352
Nuclear repulsion energy	128.769782

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at SVWN/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3030	13.78
2	A'	2976	2945	35.23
3	A'	2967	2936	7.87
4	A'	2933	2903	34.21
5	A'	1447	1432	11.54
6	A'	1432	1417	3.36
7	A'	1420	1405	1.03
8	A'	1371	1357	16.55
9	A'	1348	1334	8.54
10	A'	1274	1260	0.49
11	A'	1126	1114	2.42
12	A'	1079	1068	102.56
13	A'	1055	1044	2.10
14	A'	887	877	11.77
15	A'	450	445	6.64
16	A'	253	251	2.87
17	A"	3042	3010	38.48
18	A"	3017	2986	6.60
19	A"	2977	2946	21.70
20	A"	1427	1412	13.07
21	A"	1260	1247	0.22
22	A"	1215	1202	0.39
23	A"	1147	1135	0.72
24	A"	860	851	2.18
25	A"	751	743	4.02
26	A"	229	227	0.00
27	A"	123	122	2.75

Unscaled Zero Point Vibrational Energy (zpe) 20563.6 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 20349.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at SVWN/6-311G**

A	B	C
0.91262	0.12732	0.11931

See section I.F.4 to change rotational constant units

Geometric Data calculated at SVWN/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	-0.768	0.000
C2	0.000	0.723	0.000
C3	-1.447	1.153	0.000
F4	1.454	-1.141	0.000
H5	-0.356	-1.202	0.897
H6	-0.356	-1.202	-0.897
H7	0.526	1.119	-0.885
H8	0.526	1.119	0.885
H9	-1.546	2.248	0.000
H10	-1.978	0.773	-0.888
H11	-1.978	0.773	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.4964	2.4826	1.3797	1.1069	1.1069	2.1224	2.1224	3.4480	2.7550	2.7550
C2	1.4964		1.5094	2.3640	2.1531	2.1531	1.1034	1.1034	2.1711	2.1690	2.1690
C3	2.4826	1.5094		3.6983	2.7455	2.7455	2.1631	2.1631	1.0994	1.1025	1.1025
F4	1.3797	2.3640	3.6983		2.0215	2.0215	2.5982	2.5982	4.5256	4.0289	4.0289
H5	1.1069	2.1531	2.7455	2.0215		1.7941	3.0562	2.4828	3.7573	3.1171	2.5553
H6	1.1069	2.1531	2.7455	2.0215	1.7941		2.4828	3.0562	3.7573	2.5553	3.1171
H7	2.1224	1.1034	2.1631	2.5982	3.0562	2.4828		1.7704	2.5201	2.5285	3.0883
H8	2.1224	1.1034	2.1631	2.5982	2.4828	3.0562	1.7704		2.5201	3.0883	2.5285
H9	3.4480	2.1711	1.0994	4.5256	3.7573	3.7573	2.5201	2.5201		1.7753	1.7753
H10	2.7550	2.1690	1.1025	4.0289	3.1171	2.5553	2.5285	3.0883	1.7753		1.7762
H11	2.7550	2.1690	1.1025	4.0289	2.5553	3.1171	3.0883	2.5285	1.7753	1.7762

picture of 1-Fluoropropane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.369	C1	C2	H7	108.505
C1	C2	H8	108.505	C2	C1	F4	110.496
C2	C1	H5	110.714	C2	C1	H6	110.714
C2	C3	H9	111.691	C2	C3	H10	111.336
C2	C3	H11	111.336	C3	C2	H7	110.805
C3	C2	H8	110.805	F4	C1	H5	108.275
F4	C1	H6	108.275	H5	C1	H6	108.278
H7	C2	H8	106.696	H9	C3	H10	107.463
H9	C3	H11	107.463	H10	C3	H11	107.326

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.002
2	C	-0.377
3	C	-0.444
4	F	-0.236
5	H	0.131
6	H	0.131
7	H	0.167
8	H	0.167
9	H	0.162
10	H	0.151
11	H	0.151

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.634	0.757	0.000	1.801
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.313	1.941	0.000
y	1.941	-26.106	0.000
z	0.000	0.000	-24.916

Traceless
	x	y	z
x	-2.802	1.941	0.000
y	1.941	0.509	0.000
z	0.000	0.000	2.294

Polar
3z²-r²	4.587
x²-y²	-2.207
xy	1.941
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.759	-0.257	0.000
y	-0.257	5.749	0.000
z	0.000	0.000	5.207

<r²> (average value of r²) Å²

<r²>	101.985
(<r²>)^1/2	10.099

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at SVWN/6-311G**

	hartrees
Energy at 0K	-217.325535
Energy at 298.15K
HF Energy	-217.325535
Nuclear repulsion energy	131.526697

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at SVWN/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3035	10.44
2	A	3050	3018	23.76
3	A	3011	2980	22.80
4	A	2999	2968	32.40
5	A	2972	2941	21.86
6	A	2965	2934	6.05
7	A	2942	2912	36.97
8	A	1438	1423	11.54
9	A	1436	1421	7.62
10	A	1418	1403	10.46
11	A	1396	1381	6.36
12	A	1363	1349	8.26
13	A	1348	1334	8.09
14	A	1316	1302	4.84
15	A	1252	1239	2.27
16	A	1228	1215	1.30
17	A	1135	1123	1.23
18	A	1101	1090	5.33
19	A	1090	1078	58.59
20	A	966	956	40.63
21	A	892	882	4.18
22	A	888	879	3.72
23	A	747	740	1.22
24	A	472	467	3.35
25	A	312	309	1.16
26	A	222	220	1.96
27	A	151	149	2.39

Unscaled Zero Point Vibrational Energy (zpe) 20587.3 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 20373.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at SVWN/6-311G**

A	B	C
0.47864	0.17878	0.14873

See section I.F.4 to change rotational constant units

Geometric Data calculated at SVWN/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	0.516	0.289
C2	-0.590	0.666	-0.274
C3	-1.482	-0.486	0.117
F4	1.349	-0.664	-0.170
H5	1.449	1.348	-0.013
H6	0.758	0.465	1.394
H7	-0.513	0.737	-1.374
H8	-1.005	1.629	0.074
H9	-2.476	-0.417	-0.349
H10	-1.022	-1.436	-0.195
H11	-1.622	-0.527	1.210

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.4964	2.4878	1.3847	1.1043	1.1068	2.1223	2.1209	3.4545	2.7064	2.7832
C2	1.4964		1.5089	2.3534	2.1656	2.1543	1.1042	1.1047	2.1763	2.1479	2.1660
C3	2.4878	1.5089		2.8510	3.4600	2.7485	2.1581	2.1689	1.0996	1.1005	1.1027
F4	1.3847	2.3534	2.8510		2.0203	2.0173	2.6221	3.2946	3.8369	2.4940	3.2785
H5	1.1043	2.1656	3.4600	2.0203		1.7994	2.4638	2.4709	4.3166	3.7272	3.8003
H6	1.1068	2.1543	2.7485	2.0173	1.7994		3.0575	2.4908	3.7781	3.0507	2.5850
H7	2.1223	1.1042	2.1581	2.6221	2.4638	3.0575		1.7701	2.4976	2.5247	3.0827
H8	2.1209	1.1047	2.1689	3.2946	2.4709	2.4908	1.7701		2.5557	3.0771	2.5140
H9	3.4545	2.1763	1.0996	3.8369	4.3166	3.7781	2.4976	2.5557		1.7820	1.7806
H10	2.7064	2.1479	1.1005	2.4940	3.7272	3.0507	2.5247	3.0771	1.7820		1.7770
H11	2.7832	2.1660	1.1027	3.2785	3.8003	2.5850	3.0827	2.5140	1.7806	1.7770

picture of 1-Fluoropropane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.754	C1	C2	H7	108.450
C1	C2	H8	108.311	C2	C1	F4	109.479
C2	C1	H5	111.874	C2	C1	H6	110.813
C2	C3	H9	112.141	C2	C3	H10	109.817
C2	C3	H11	111.118	C3	C2	H7	110.401
C3	C2	H8	111.224	F4	C1	H5	107.999
F4	C1	H6	107.601	H5	C1	H6	108.940
H7	C2	H8	106.513	H9	C3	H10	108.186
H9	C3	H11	107.900	H10	C3	H11	107.520

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.020
2	C	-0.377
3	C	-0.427
4	F	-0.239
5	H	0.144
6	H	0.134
7	H	0.166
8	H	0.153
9	H	0.155
10	H	0.165
11	H	0.146

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.853	1.395	0.421	1.688
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.961	1.603	0.565
y	1.603	-25.681	0.025
z	0.565	0.025	-25.102

Traceless
	x	y	z
x	-1.569	1.603	0.565
y	1.603	0.350	0.025
z	0.565	0.025	1.219

Polar
3z²-r²	2.439
x²-y²	-1.279
xy	1.603
xz	0.565
yz	0.025

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.880	0.307	0.085
y	0.307	5.496	-0.056
z	0.085	-0.056	5.341

<r²> (average value of r²) Å²

<r²>	89.452
(<r²>)^1/2	9.458

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)

using model chemistry: SVWN/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: SVWN/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)